Binding modes of oxalate in UO2(oxalate) in aqueous solution studied with first-principles molecular dynamics simulations. Implications for the chelate effect

2011 ◽  
Vol 40 (42) ◽  
pp. 11192 ◽  
Author(s):  
Michael Bühl ◽  
Ingmar Grenthe
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Binding Modes ◽  
Chelate Effect ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

Uranyl Arsenate Complexes in Aqueous Solution: Insights from First-Principles Molecular Dynamics Simulations

2018 ◽  
Vol 57 (10) ◽  
pp. 5801-5809 ◽  
Author(s):  
Mengjia He ◽  
Xiandong Liu ◽  
Jun Cheng ◽  
Xiancai Lu ◽  
Chi Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

First Principles Simulations of Glucose in Aqueous Solution

1997 ◽  
Vol 489 ◽  
Author(s):  
C. Molteni ◽  
M. Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Water Structure ◽  
Microscopic Description ◽  
Biologically Relevant ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

AbstractWe present an application of first principles molecular dynamics simulations, based on the Car-Parrinello method, to the study of the properties of glucose in aqueous solution. By treating both solute and solvent quantum-mechanically, we provide a reliable description of the hydrogen bonds, which determine the water structure around the glucose. These results show the power of our technique in describing biologically relevant problems, where an accurate microscopic description is essential.

First-Principles Molecular Dynamics Simulations for Se8and Se8+Clusters

1997 ◽  
Vol 19 (2) ◽  
pp. 75-84 ◽  
Author(s):  
K. Uehara ◽  
M. Ishitobi ◽  
T. Oda ◽  
Y. Hiwatari
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics
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